MMsINC Database Search


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MMsINC code: MMs02214158

Type: Tautomer
Formula: C₉H₉ClN₂S

SMILES:

Clc1cc2[nH]c(nc2cc1)CCS

InChI:

InChI=1/C9H9ClN2S/c10-6-1-2-7-8(5-6)12-9(11-7)3-4-13/h1-2,5,13H,3-4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9248 kcal/mol

Physical Properties
Molecular Weight: 212.704 g/mol	logS: -3.39418	SlogP: 2.68857	Reactive groups: 1

Topological Properties
Globularity: 0.0391385	Sterimol/B1: 2.82535	Sterimol/B2: 3.02157	Sterimol/B3: 3.16278
Sterimol/B4: 4.77966	Sterimol/L: 14.3472

Surface and Volume Properties
Accessible surface: 409.663	Positive charged surface: 211.93	Negative charged surface: 197.733	Volume: 188
Hydrophobic surface: 311.677	Hydrophilic surface: 97.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02214157
NCID-ZINC00335723